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PDB Info pages Status search Chemie search: 7021 results BIRD

48M

48M
Name:	4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile
Formula:	C30 H27 Cl2 N5 O3
SMILES:	CC(C)Oc1cc(ccc1C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N
InChi:	InChI=1S/C30H27Cl2N5O3/c1-18(2)40-25-14-19(16-33)6-11-24(25)29-35-27(21-4-3-5-23(32)15-21)28(20-7-9-22(31)10-8-20)37(29)30(39)36-13-12-34-26(38)17-36/h3-11,14-15,18,27-28H,12-13,17H2,1-2H3,(H,34,38)/t27-,28+/m0/s1
Definition date:	2015-03-28
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile

49H

49H
Name:	4-({(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
Formula:	C30 H30 Cl2 N4 O4
SMILES:	N4=C(c1ccc(cc1OC(C)C)OC)N(C(N2CCNC(=O)C2)=O)C(c3ccc(cc3)Cl)C4c5cc(ccc5)Cl
InChi:	InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)11-12-24(25)29-34-27(20-5-4-6-22(32)15-20)28(19-7-9-21(31)10-8-19)36(29)30(38)35-14-13-33-26(37)17-35/h4-12,15-16,18,27-28H,13-14,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
Definition date:	2015-03-28
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	4-({(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one

59U

59U
Name:	6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C28 H32 Cl N7 O
SMILES:	c2(ccc(c1cncc(C)n1)cc2Cl)C=5C(N(c4nc(NCCC3CCN(CC3)C)ncc4C=5)CC)=O
InChi:	InChI=1S/C28H32ClN7O/c1-4-36-26-21(16-32-28(34-26)31-10-7-19-8-11-35(3)12-9-19)13-23(27(36)37)22-6-5-20(14-24(22)29)25-17-30-15-18(2)33-25/h5-6,13-17,19H,4,7-12H2,1-3H3,(H,31,32,34)
Definition date:	2015-08-27
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

VKJ

VKJ
Name:	2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate)
Formula:	C30 H28 N5 O10 P
SMILES:	O=P(O)(O)OCC8OC(n7cnc6c7N=C(NC3c2c5c1c4c(ccc1cc2C(O)C(O)C3O)cccc4cc5)NC6=O)CC8O
InChi:	InChI=1S/C30H28N5O10P/c36-17-9-19(45-18(17)10-44-46(41,42)43)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(37)27(39)26(23)38/h1-8,11,17-19,23,25-27,36-39H,9-10H2,(H2,41,42,43)(H2,32,33,34,40)/t17-,18+,19+,23-,25+,26+,27-/m0/s1
Definition date:	2014-08-27
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate)

6V2

6V2
Name:	(2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide
Formula:	C27 H31 N5 O4 S
SMILES:	CN(CC(=O)NCc1ccc(cc1)C(N)=N)C(=O)[CH](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3
InChi:	InChI=1S/C27H31N5O4S/c1-32(18-25(33)30-17-21-12-14-23(15-13-21)26(28)29)27(34)24(16-20-8-4-2-5-9-20)31-37(35,36)19-22-10-6-3-7-11-22/h2-15,24,31H,16-19H2,1H3,(H3,28,29)(H,30,33)/t24-/m1/s1
Definition date:	2015-03-16
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-N-methyl-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide

D6J

D6J
Name:	(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide
Formula:	C29 H35 N5 O4 S
SMILES:	CC[CH](N(C)C(=O)[CH](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N
InChi:	InChI=1S/C29H35N5O4S/c1-3-26(28(35)32-19-22-14-16-24(17-15-22)27(30)31)34(2)29(36)25(18-21-10-6-4-7-11-21)33-39(37,38)20-23-12-8-5-9-13-23/h4-17,25-26,33H,3,18-20H2,1-2H3,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
Definition date:	2015-03-17
Last modified:	2016-01-22
Release date:	2016-01-27
Identifier:	(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide

YW2

YW2
Name:	(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:	C34 H44 O3
SMILES:	C5(C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C
InChi:	InChI=1S/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24-,25+,26-,28-,29-,30+,31+,32+,33+,34-/m0/s1
Definition date:	2015-04-02
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

5NZ

5NZ
Name:	6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine
Formula:	C41 H43 N8
SMILES:	Nc1ccc2c3ccc(N)cc3[n+](CCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1
InChi:	InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1
Definition date:	2015-10-29
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine

3Y8

3Y8
Name:	3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid
Formula:	C45 H60 N4 O16
SMILES:	CC1=C2N[C](C)([CH]3N[CH](CC4=N[C](C)(CC5=N[CH]1[C](C)(CC(O)=O)[CH]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C](C)(C=CC(O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2CCC(O)=O
InChi:	InChI=1S/C45H60N4O16/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28/h13-14,23-24,26,29,39-40,47,49H,7-12,15-20H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b14-13+,38-21-/t23-,24-,26+,29+,39-,40-,41-,42+,43+,44+,45+/m1/s1
Definition date:	2014-12-10
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid

5F9

5F9
Name:	Arachinoyl-CoA
Formula:	C41 H74 N7 O17 P3 S
SMILES:	OP(O)(OC1C(OC(C1O)n2c3c(nc2)c(N)ncn3)COP(OP(OCC(C)(C)C(C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCCC)=O)=O)=O)O)(=O)O)(O)=O)=O
InChi:	InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36-,40-/m1/s1
Definition date:	2015-09-18
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	S-{(3R,5S,9S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} icosanethioate (non-preferred name)

5GR

5GR
Name:	N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
Formula:	C28 H27 N7 O2 S2
SMILES:	C(C(=O)Nc1ncc(s1)Cc2cc(ccc2)OCc3nnn(c3)Cc4ccccc4)Sc5nc(C)cc(C)n5
InChi:	InChI=1S/C28H27N7O2S2/c1-19-11-20(2)31-28(30-19)38-18-26(36)32-27-29-14-25(39-27)13-22-9-6-10-24(12-22)37-17-23-16-35(34-33-23)15-21-7-4-3-5-8-21/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,29,32,36)
Definition date:	2015-09-24
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide

IBQ

IBQ
Name:	IODO-BEDAQUILINE
Formula:	C32 H31 I N2 O2
SMILES:	Ic1ccc2nc(OC)c(cc2c1)C(c3ccccc3)C(O)(c5c4ccccc4ccc5)CCN(C)C
InChi:	InChI=1S/C32H31IN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
Definition date:	2014-09-26
Last modified:	2016-01-15
Release date:	2016-01-20
Identifier:	(1R,2S)-4-(dimethylamino)-1-(6-iodo-2-methoxyquinolin-3-yl)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol

44J

44J
Name:	N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formula:	C21 H31 N9 O6 S2
SMILES:	O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5CC(n3c4ncnc(N)c4nc3)C(O)C5O
InChi:	InChI=1S/C21H31N9O6S2/c22-19-16-20(24-8-23-19)30(9-25-16)12-5-10(17(32)18(12)33)6-26-38(35,36)29-14(31)4-2-1-3-13-15-11(7-37-13)27-21(34)28-15/h8-13,15,17-18,26,32-33H,1-7H2,(H,29,31)(H2,22,23,24)(H2,27,28,34)/t10-,11+,12-,13+,15+,17+,18-/m1/s1
Definition date:	2015-02-04
Last modified:	2016-01-08
Release date:	2016-01-13
Identifier:	N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

59J

59J
Name:	(2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C23 H27 N5 O9 S
SMILES:	c1(ccc(cc1)O)C(NC(=O)N2CCN(C(C2=O)=O)CC)C(=O)NC(C3SCC(C(=N3)C(O)=O)C)C(=O)O
InChi:	InChI=1S/C23H27N5O9S/c1-3-27-8-9-28(20(32)19(27)31)23(37)26-15(12-4-6-13(29)7-5-12)17(30)24-16(22(35)36)18-25-14(21(33)34)11(2)10-38-18/h4-7,11,15-16,18,29H,3,8-10H2,1-2H3,(H,24,30)(H,26,37)(H,33,34)(H,35,36)/t11-,15+,16-,18+/m0/s1
Definition date:	2015-08-27
Last modified:	2016-01-08
Release date:	2016-01-13
Identifier:	(2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

53F

53F
Name:	(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate
Formula:	C29 H41 N3 O9 S
SMILES:	Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(OC2CCOC3C2C(O)CO3)=O)Cc4ccc(OC)cc4
InChi:	InChI=1S/C29H41N3O9S/c1-18(2)15-32(42(36,37)22-10-6-20(30)7-11-22)16-24(33)23(14-19-4-8-21(38-3)9-5-19)31-29(35)41-26-12-13-39-28-27(26)25(34)17-40-28/h4-11,18,23-28,33-34H,12-17,30H2,1-3H3,(H,31,35)/t23-,24+,25-,26-,27-,28-/m0/s1
Definition date:	2015-07-21
Last modified:	2016-01-08
Release date:	2016-01-13
Identifier:	(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate

OMR

OMR
Name:	[(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] tetradecanoate
Formula:	C29 H49 N5 O15 P2
SMILES:	OC4OC(COP(=O)(O)OP(OCC3C(C(C(n2c1ncnc(N)c1nc2)O3)O)O)(=O)O)C(O)C4OC(=O)CCCCCCCCCCCCC
InChi:	InChI=1S/C29H49N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(35)48-25-23(37)19(47-29(25)39)15-45-51(42,43)49-50(40,41)44-14-18-22(36)24(38)28(46-18)34-17-33-21-26(30)31-16-32-27(21)34/h16-19,22-25,28-29,36-39H,2-15H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)/t18-,19-,22-,23-,24-,25-,28-,29+/m1/s1
Definition date:	2015-03-09
Last modified:	2015-12-31
Release date:	2016-01-05
Identifier:	(2S,3R,4R,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,4-dihydroxytetrahydrofuran-3-yl tetradecanoate (non-preferred name)

5WP

5WP
Name:	Rifampin-phosphate
Formula:	C43 H69 N4 O14 P
SMILES:	CCOc1c(C)c(O)c2c(O)c3NC(=O)[CH](C)CC=C[CH](C)[CH](O[P](O)(O)=O)[CH](C)[CH](O)[CH](C)[CH](O[CH](C)O)[CH](C)[CH](OC)C=CO[CH](O)c1c2cc3CNN4CCN(C)CC4
InChi:	InChI=1S/C43H69N4O14P/c1-11-58-41-28(7)37(50)33-31-21-30(22-44-47-18-16-46(9)17-19-47)35(38(33)51)45-42(52)24(3)14-12-13-23(2)39(61-62(54,55)56)26(5)36(49)27(6)40(60-29(8)48)25(4)32(57-10)15-20-59-43(53)34(31)41/h12-13,15,20-21,23-27,29,32,36,39-40,43-44,48-51,53H,11,14,16-19,22H2,1-10H3,(H,45,52)(H2,54,55,56)/b13-12+,20-15+/t23-,24+,25-,26-,27+,29+,32+,36-,39+,40-,43-/m1/s1
Definition date:	2015-12-16
Last modified:	2015-12-24
Release date:	2015-12-29

5WQ

5WQ
Name:	Rifampin
Formula:	C43 H64 N4 O11
SMILES:	CCOc1c(C)c(O)c2c(O)c3NC(=O)[CH](C)CC=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[CH](O)c1c2cc3CNN4CCN(C)CC4
InChi:	InChI=1S/C43H64N4O11/c1-11-56-41-28(7)38(51)33-31-21-30(22-44-47-18-16-46(9)17-19-47)35(39(33)52)45-42(53)24(3)14-12-13-23(2)36(49)26(5)37(50)27(6)40(58-29(8)48)25(4)32(55-10)15-20-57-43(54)34(31)41/h12-13,15,20-21,23-27,32,37,40,43-44,50-52,54H,11,14,16-19,22H2,1-10H3,(H,45,53)/b13-12+,20-15-/t23-,24+,25-,26+,27+,32-,37-,40-,43-/m1/s1
Definition date:	2015-12-16
Last modified:	2015-12-24
Release date:	2015-12-29

4T8

4T8
Name:	5'-({[(2R,3R)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5'-deoxyadenosine
Formula:	C25 H44 N9 O12 P S2
SMILES:	OP(OCC(C(C(NCCC(NCCSC(CS(NCC3C(O)C(O)C(n2c1ncnc(c1nc2)N)O3)(=O)=O)C(N)CO)=O)=O)O)(C)C)O
InChi:	InChI=1S/C25H44N9O12PS2/c1-25(2,10-45-47(41)42)20(39)23(40)29-4-3-16(36)28-5-6-48-15(13(26)8-35)9-49(43,44)33-7-14-18(37)19(38)24(46-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,35,37-39,41-42H,3-10,26H2,1-2H3,(H,28,36)(H,29,40)(H2,27,30,31)/t13-,14-,15+,18-,19-,20+,24-/m1/s1
Definition date:	2015-05-21
Last modified:	2015-12-24
Release date:	2015-12-29
Identifier:	5'-({[(2R,3R)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5'-deoxyadenosine

45H

45H
Name:	beta,beta-carotene-4,4'-dione
Formula:	C40 H52 O2
SMILES:	O=C1CCC(C)(C(=C1C)[C@H]=[C@H]C(C)=[C@H][C@H]=[C@H]C(=[C@H]C=CC=C(C=CC=C(C=CC=2C(C)(CCC(=O)C=2C)C)C)C)C)C
InChi:	InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
Synonyms:	Isomer of Canthaxanthin
Definition date:	2015-02-09
Last modified:	2015-12-21
Release date:	2015-07-15
Identifier:	beta,beta-carotene-4,4'-dione

3Y6

3Y6
Name:	3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid
Formula:	C24 H25 B N4 O9
SMILES:	O=C3C(=O)N(C=CN3C(=O)NC(c1ccc(O)cc1)C(=O)NC(B(O)O)Cc2cccc(C(=O)O)c2)CC
InChi:	InChI=1S/C24H25BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-12,18-19,30,37-38H,2,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1
Definition date:	2014-12-09
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid

3IH

3IH
Name:	N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
Formula:	C35 H48 N6 O8
SMILES:	n1c(cc(o1)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=CC(=O)OCc2ccccc2)CC3CCNC3=O
InChi:	InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
Synonyms:	(E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER
Definition date:	2005-08-22
Last modified:	2015-12-07
Identifier:	N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide

5JM

5JM
Name:	4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid
Formula:	C26 H21 Cl N6 O4
SMILES:	N(c1ccc(C(O)=O)cc1)C(C(NC([C@H]=[C@H]c2cc(Cl)ccc2n3nnnc3)=O)Cc4ccccc4)=O
InChi:	InChI=1S/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/m0/s1
Definition date:	2015-10-02
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid

48Q

48Q
Name:	~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide
Formula:	C39 H52 N4 O4
SMILES:	CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(=Cc2ccccc2)[CH](O)CNC(C)(C)c3cccc(OC)c3)N4CCCCC4
InChi:	InChI=1S/C39H52N4O4/c1-6-19-43(20-7-2)38(46)31-24-30(25-33(26-31)42-21-12-9-13-22-42)37(45)41-35(23-29-15-10-8-11-16-29)36(44)28-40-39(3,4)32-17-14-18-34(27-32)47-5/h8,10-11,14-18,23-27,36,40,44H,6-7,9,12-13,19-22,28H2,1-5H3,(H,41,45)/b35-23-/t36-/m1/s1
Definition date:	2015-02-13
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide

49W

49W
Name:	N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide
Formula:	C37 H47 N5 O3
SMILES:	O=C(NC(Cc1ccccc1)C(O)CNC(c2ncccc2)(C)C)c3cc(cc(C(=O)N(CCC)CCC)c3)N4C=CC=CC4
InChi:	InChI=1S/C37H47N5O3/c1-5-19-42(20-6-2)36(45)30-24-29(25-31(26-30)41-21-13-8-14-22-41)35(44)40-32(23-28-15-9-7-10-16-28)33(43)27-39-37(3,4)34-17-11-12-18-38-34/h7-18,21,24-26,32-33,39,43H,5-6,19-20,22-23,27H2,1-4H3,(H,40,44)/t32-,33-/m0/s1
Definition date:	2015-02-18
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide

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