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PDB Info pages Status search Chemie search: 7241 results BIRD

7L1

7L1
Name:	S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(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} ethanethioate
Formula:	C23 H38 N7 O17 P3 S
SMILES:	C(COP(OP(OCC1C(O)C(C(O1)n2cnc3c2ncnc3N)OP(O)(O)=O)(O)=O)(O)=O)(C)(C)C(C(=O)NCCC(NCCSC(C)=O)=O)O
InChi:	InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-16(33)17(46-48(36,37)38)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
Definition date:	2016-11-07
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(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} ethanethioate

EKP

EKP
Name:	2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid
Formula:	C33 H36 N2 O3
SMILES:	C(C)(c2cccc(C1CC1)c2)NC(=O)c3cc4c(cc3)n(c(c4C)C)Cc5ccc(cc5)C(C)(C)C(=O)O
InChi:	InChI=1S/C33H36N2O3/c1-20-22(3)35(19-23-9-14-28(15-10-23)33(4,5)32(37)38)30-16-13-27(18-29(20)30)31(36)34-21(2)25-7-6-8-26(17-25)24-11-12-24/h6-10,13-18,21,24H,11-12,19H2,1-5H3,(H,34,36)(H,37,38)/t21-/m1/s1
Definition date:	2018-01-18
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid

EKS

EKS
Name:	2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid
Formula:	C34 H40 N2 O4
SMILES:	Cc3c2c(ccc(C(=O)NC(c1ccc(cc1)C(C)(C)C)C)c2)n(c3C)Cc4cccc(c4)OC(C(O)=O)(C)C
InChi:	InChI=1S/C34H40N2O4/c1-21-23(3)36(20-24-10-9-11-28(18-24)40-34(7,8)32(38)39)30-17-14-26(19-29(21)30)31(37)35-22(2)25-12-15-27(16-13-25)33(4,5)6/h9-19,22H,20H2,1-8H3,(H,35,37)(H,38,39)/t22-/m0/s1
Definition date:	2018-01-18
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid

8V0

8V0
Name:	(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid
Formula:	C9 H14 N4 O3
SMILES:	NCCC(=O)N[CH](Cc1c[nH]cn1)C(O)=O
InChi:	InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
Definition date:	2017-09-28
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid

8V3

8V3
Name:	(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
Formula:	C10 H16 N4 O3
SMILES:	Cn1cncc1C[CH](NC(=O)CCN)C(O)=O
InChi:	InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
Definition date:	2017-09-28
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

CQM

CQM
Name:	Citramalyl-CoA
Formula:	C26 H42 N7 O20 P3 S
SMILES:	C(C(SCCNC(CCNC(C(C(COP(OP(=O)(O)OCC1OC(C(C1OP(O)(O)=O)O)n2cnc3c2ncnc3N)(O)=O)(C)C)O)=O)=O)=O)C(C(O)=O)(C)O
InChi:	InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1
Definition date:	2017-09-29
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(3R,5R,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)

AYZ

AYZ
Name:	3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid
Formula:	C19 H15 F3 N2 O4
SMILES:	NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3
InChi:	InChI=1S/C19H15F3N2O4/c20-19(21,22)28-14-6-5-12-9-16(18(23)27)24(15(12)10-14)13-3-1-2-11(8-13)4-7-17(25)26/h1-3,5-6,8-10H,4,7H2,(H2,23,27)(H,25,26)
Definition date:	2017-08-31
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid

GHJ

GHJ
Name:	(3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide
Formula:	C29 H53 N5 O7 S
SMILES:	N1C(C2C(O1)OCC2)C(=O)NC(CSC)C(=O)NC(CC(C)C)C(CC(C(=O)NC(C(=O)NCC(C)C)C(C)C)C)O
InChi:	InChI=1S/C29H53N5O7S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-42-8)32-28(39)24-19-9-10-40-29(19)41-34-24/h15-24,29,34-35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19-,20+,21+,22+,23+,24-,29+/m1/s1
Definition date:	2018-05-22
Last modified:	2018-07-20
Release date:	2018-07-25
Identifier:	(3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide

B0K

B0K
Name:	3-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]propan-1-amine
Formula:	C10 H9 Br4 N3
SMILES:	NCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c12
InChi:	InChI=1S/C10H9Br4N3/c11-5-6(12)8(14)10-9(7(5)13)16-4-17(10)3-1-2-15/h4H,1-3,15H2
Definition date:	2017-09-01
Last modified:	2018-07-20
Release date:	2018-07-25
Identifier:	3-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]propan-1-amine

EAE

EAE
Name:	(1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
Formula:	C13 H15 N O2 S
SMILES:	CCN1C(Sc2ccc(OC)cc12)=CC(C)=O
InChi:	InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3/b13-7-
Definition date:	2018-03-12
Last modified:	2018-07-13
Release date:	2018-07-18
Identifier:	(1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one

FZP

FZP
Name:	(4-fluorophenyl)methyl {2-[(1-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl}[3-(propanoylamino)phenyl]carbamate
Formula:	C25 H24 F N7 O3
SMILES:	c1(ccn(n1)C)Nc4nc(N(C(=O)OCc2ccc(F)cc2)c3cccc(c3)NC(CC)=O)ccn4
InChi:	InChI=1S/C25H24FN7O3/c1-3-23(34)28-19-5-4-6-20(15-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-13-27-24(30-22)29-21-12-14-32(2)31-21/h4-15H,3,16H2,1-2H3,(H,28,34)(H,27,29,30,31)
Definition date:	2018-05-01
Last modified:	2018-07-13
Release date:	2018-07-18
Identifier:	(4-fluorophenyl)methyl {2-[(1-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl}[3-(propanoylamino)phenyl]carbamate

GWV

GWV
Name:	~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline
Formula:	C12 H20 N2
SMILES:	CC(C)NCc1ccc(cc1)N(C)C
InChi:	InChI=1S/C12H20N2/c1-10(2)13-9-11-5-7-12(8-6-11)14(3)4/h5-8,10,13H,9H2,1-4H3
Definition date:	2018-06-01
Last modified:	2018-07-13
Release date:	2018-07-18
Identifier:	~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline

8V9

8V9
Name:	(4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
Formula:	C37 H44 N4 O7 S2
SMILES:	CSC[CH](NC(=O)Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45
InChi:	InChI=1S/C37H44N4O7S2/c1-37(2)33(35(47)40-31-26-12-8-7-11-24(26)19-29(31)43)41(21-50-37)36(48)32(45)27(17-22-9-5-4-6-10-22)39-34(46)28(20-49-3)38-30(44)18-23-13-15-25(42)16-14-23/h4-16,27-29,31-33,42-43,45H,17-21H2,1-3H3,(H,38,44)(H,39,46)(H,40,47)/t27-,28-,29+,31-,32-,33+/m0/s1
Definition date:	2017-10-04
Last modified:	2018-07-06
Release date:	2018-07-11
Identifier:	(4~{R})-3-[(2~{S},3~{S})-3-[[(2~{R})-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide

8VO

8VO
Name:	(4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
Formula:	C37 H45 N5 O6 S2
SMILES:	CSC[CH](NC(=O)Cc1ccc(N)cc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45
InChi:	InChI=1S/C37H45N5O6S2/c1-37(2)33(35(47)41-31-26-12-8-7-11-24(26)19-29(31)43)42(21-50-37)36(48)32(45)27(17-22-9-5-4-6-10-22)40-34(46)28(20-49-3)39-30(44)18-23-13-15-25(38)16-14-23/h4-16,27-29,31-33,43,45H,17-21,38H2,1-3H3,(H,39,44)(H,40,46)(H,41,47)/t27-,28-,29+,31-,32-,33+/m0/s1
Definition date:	2017-10-04
Last modified:	2018-07-06
Release date:	2018-07-11
Identifier:	(4~{R})-3-[(2~{S},3~{S})-3-[[(2~{R})-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide

DWE

DWE
Name:	[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
Formula:	C50 H66 N6 O20 P2
SMILES:	O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3
InChi:	InChI=1S/C50H66N6O20P2/c57-45(16-22-69-26-30-73-32-28-71-24-20-53-49(61)37-12-14-39(15-13-37)55-47(59)35-75-41-8-1-3-10-43(41)77(63,64)65)51-18-19-52-46(58)17-23-70-27-31-74-33-29-72-25-21-54-50(62)38-6-5-7-40(34-38)56-48(60)36-76-42-9-2-4-11-44(42)78(66,67)68/h1-15,34H,16-33,35-36H2,(H,51,57)(H,52,58)(H,53,61)(H,54,62)(H,55,59)(H,56,60)(H2,63,64,65)(H2,66,67,68)
Definition date:	2018-02-03
Last modified:	2018-06-29
Release date:	2018-07-04
Identifier:	[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid

DWQ

DWQ
Name:	[2-[2-oxidanylidene-2-[[3-[2-[5-[3-oxidanylidene-3-[3-[2-[2-[3-[3-[2-[2-[2-[[3-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]propoxy]pentoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
Formula:	C59 H84 N6 O22 P2
SMILES:	O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(c2)C(=O)NCCOCCCCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3
InChi:	InChI=1S/C59H84N6O22P2/c66-54(20-30-78-26-6-1-7-27-79-32-24-62-58(70)46-12-8-14-48(42-46)64-56(68)44-86-50-16-2-4-18-52(50)88(72,73)74)60-22-10-28-80-34-38-84-39-35-81-29-11-23-61-55(67)21-31-82-36-40-85-41-37-83-33-25-63-59(71)47-13-9-15-49(43-47)65-57(69)45-87-51-17-3-5-19-53(51)89(75,76)77/h2-5,8-9,12-19,42-43H,1,6-7,10-11,20-41,44-45H2,(H,60,66)(H,61,67)(H,62,70)(H,63,71)(H,64,68)(H,65,69)(H2,72,73,74)(H2,75,76,77)
Definition date:	2018-02-03
Last modified:	2018-06-29
Release date:	2018-07-04
Identifier:	[2-[2-oxidanylidene-2-[[3-[2-[5-[3-oxidanylidene-3-[3-[2-[2-[3-[3-[2-[2-[2-[[3-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]propoxy]pentoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid

8DU

8DU
Name:	N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide
Formula:	C20 H17 Cl N2 O5
SMILES:	COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(Cl)c(O)cc4O
InChi:	InChI=1S/C20H17ClN2O5/c1-27-12-6-4-10(5-7-12)17-18(13-8-14(21)16(25)9-15(13)24)23-28-20(17)22-19(26)11-2-3-11/h4-9,11,24-25H,2-3H2,1H3,(H,22,26)
Definition date:	2017-06-15
Last modified:	2018-06-29
Release date:	2018-07-04
Identifier:	~{N}-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide

A97

A97
Name:	N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
Formula:	C31 H39 N7 O2
SMILES:	c4(c2ccnc(N1CCN(CC1)C)c2)cc(C(NCC3=C(CCC)C=C(NC3=O)C)=O)c5c(c4)n(C(C)C)nc5
InChi:	InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
Definition date:	2017-07-12
Last modified:	2018-06-22
Release date:	2018-06-27
Identifier:	N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide

C3H

C3H
Name:	2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid
Formula:	C12 H24 N2 O4 S
SMILES:	CCC[C](C)(CCO)SC[CH](N)C(=O)NCC(O)=O
InChi:	InChI=1S/C12H24N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h9,15H,3-8,13H2,1-2H3,(H,14,18)(H,16,17)/t9-,12-/m0/s1
Definition date:	2017-11-09
Last modified:	2018-06-22
Release date:	2018-06-27
Identifier:	2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid

9C9

9C9
Name:	2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide
Formula:	C26 H29 Cl2 N7 O2
SMILES:	C1(N(CC(/NCC1Cc2c(Cl)cccc2Cl)=N/N(C)C)CC(=O)Nc4cc(c3cnn(C)c3)ccc4)=O
InChi:	InChI=1S/C26H29Cl2N7O2/c1-33(2)32-24-15-35(26(37)18(12-29-24)11-21-22(27)8-5-9-23(21)28)16-25(36)31-20-7-4-6-17(10-20)19-13-30-34(3)14-19/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H,29,32)(H,31,36)/t18-/m1/s1
Definition date:	2018-03-13
Last modified:	2018-06-22
Release date:	2018-06-27
Identifier:	2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide

F48

F48
Name:	3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile
Formula:	C21 H21 N5 O
SMILES:	N#CCCc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
InChi:	InChI=1S/C21H21N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h8-10,12-14H,1-7H2,(H,23,24)
Definition date:	2018-05-24
Last modified:	2018-06-22
Release date:	2018-06-27
Identifier:	3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile

8CF

8CF
Name:	N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide
Formula:	C19 H17 Cl N2 O5
SMILES:	CCC(=O)Nc1onc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
InChi:	InChI=1S/C19H17ClN2O5/c1-3-16(25)21-19-17(10-4-6-11(26-2)7-5-10)18(22-27-19)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
Definition date:	2017-06-10
Last modified:	2018-06-15
Release date:	2018-06-20
Identifier:	~{N}-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide

9NK

9NK
Name:	(2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
Formula:	C16 H21 N O3 S
SMILES:	OC(=O)[CH]1CCCCN1C(=O)[CH](CS)Cc2ccccc2
InChi:	InChI=1S/C16H21NO3S/c18-15(17-9-5-4-8-14(17)16(19)20)13(11-21)10-12-6-2-1-3-7-12/h1-3,6-7,13-14,21H,4-5,8-11H2,(H,19,20)/t13-,14-/m1/s1
Definition date:	2017-06-09
Last modified:	2018-06-15
Release date:	2018-06-20
Identifier:	(2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid

9B3

9B3
Name:	(2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic acid
Formula:	C9 H11 Cl N2 O2 Se
SMILES:	Nc1ncc(C[CH](C[SeH])C(O)=O)cc1Cl
InChi:	InChI=1S/C9H11ClN2O2Se/c10-7-2-5(3-12-8(7)11)1-6(4-15)9(13)14/h2-3,6,15H,1,4H2,(H2,11,12)(H,13,14)/t6-/m1/s1
Definition date:	2018-03-01
Last modified:	2018-06-15
Release date:	2018-06-20
Identifier:	(2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic acid

9ER

9ER
Name:	N1,N1-dimethyl-N2-[(pyridin-3-yl)methyl]-N2-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine
Formula:	C28 H40 N4 S
SMILES:	CC(C)c1cc(C(C)C)cc(c1c2nc(sc2)N(Cc3cnccc3)CCN(C)C)C(C)C
InChi:	InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3
Definition date:	2018-03-29
Last modified:	2018-06-15
Release date:	2018-06-20
Identifier:	N~1~,N~1~-dimethyl-N~2~-[(pyridin-3-yl)methyl]-N~2~-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine

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