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PDB Info pages Status search Chemie search: 43846 results BIRD

S0V

S0V
Name:	morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone
Formula:	C7 H9 N3 O2 S
SMILES:	O=C(N1CCOCC1)c2csnn2
InChi:	InChI=1S/C7H9N3O2S/c11-7(6-5-13-9-8-6)10-1-3-12-4-2-10/h5H,1-4H2
Definition date:	2020-03-03
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone

U2J

U2J
Name:	(4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
Formula:	C23 H24 N10 O5 S
SMILES:	c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc(cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O
InChi:	InChI=1S/C23H24N10O5S/c1-24-19(35)15-10-39-21(26-15)16-7-13(25-20(36)14-8-17(34)32(2)23(38)27-14)9-33(16)22(37)12-5-3-11(4-6-12)18-28-30-31-29-18/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,24,35)(H,25,36)(H,27,38)(H,28,29,30,31)/t13-,14-,16-/m0/s1
Definition date:	2020-04-09
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	(4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide

S1G

S1G
Name:	4-[(phenylmethyl)amino]benzoic acid
Formula:	C14 H13 N O2
SMILES:	OC(=O)c1ccc(NCc2ccccc2)cc1
InChi:	InChI=1S/C14H13NO2/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)
Definition date:	2020-03-03
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	4-[(phenylmethyl)amino]benzoic acid

S1J

S1J
Name:	3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid
Formula:	C13 H13 N3 O2
SMILES:	Nc1cc(ccc1NCc2cccnc2)C(O)=O
InChi:	InChI=1S/C13H13N3O2/c14-11-6-10(13(17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)
Definition date:	2020-03-03
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid

S1M

S1M
Name:	methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate
Formula:	C9 H14 N2 O4
SMILES:	COC(=O)C[CH]1N(CCNC1=O)C(C)=O
InChi:	InChI=1S/C9H14N2O4/c1-6(12)11-4-3-10-9(14)7(11)5-8(13)15-2/h7H,3-5H2,1-2H3,(H,10,14)/t7-/m0/s1
Definition date:	2020-03-03
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate

SGG

SGG
Name:	[(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid
Formula:	C18 H22 Cl2 N O3 P
SMILES:	C[CH](NC[CH](O)C[P](O)(=O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2
InChi:	InChI=1S/C18H22Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1
Definition date:	2020-03-09
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	[(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid

S1V

S1V
Name:	1-ethanoylpiperidine-4-carbonitrile
Formula:	C8 H12 N2 O
SMILES:	CC(=O)N1CCC(CC1)C#N
InChi:	InChI=1S/C8H12N2O/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-5H2,1H3
Definition date:	2020-03-03
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	1-ethanoylpiperidine-4-carbonitrile

QGS

QGS
Name:	1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid
Formula:	C28 H28 N2 O4
SMILES:	c1n(c2c(cccc2c1)C(O)=O)CC(c5cc(c4ccc3c(C(CO3)N)c4)cc(c5)C(C)C)O
InChi:	InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1
Definition date:	2019-10-29
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid

U3G

U3G
Name:	(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Formula:	C43 H76 N O8 P
SMILES:	[C@H](=CCCCCCCCC)CCCCCCCC(=O)OC(COC(CCCC=C/CC=[C@H]CC=[C@H]C[C@H]=[C@H]CCCCC)=O)COP(O)(=O)OCCN
InChi:	InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41H,3-10,12,14-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1
Definition date:	2020-04-13
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

U3V

U3V
Name:	(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
Formula:	C24 H38 N6 O4
SMILES:	c1c(n(C)nc1C(C)(C)C)C(=O)N2CCC(CC2)CC(C(NC)=O)NC(C3CCCC(N3)=O)=O
InChi:	InChI=1S/C24H38N6O4/c1-24(2,3)19-14-18(29(5)28-19)23(34)30-11-9-15(10-12-30)13-17(21(32)25-4)27-22(33)16-7-6-8-20(31)26-16/h14-17H,6-13H2,1-5H3,(H,25,32)(H,26,31)(H,27,33)/t16-,17-/m0/s1
Definition date:	2020-04-15
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide

S2J

S2J
Name:	methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate
Formula:	C10 H17 N3 O4
SMILES:	CCNC(=O)N1CCNC(=O)[CH]1CC(=O)OC
InChi:	InChI=1S/C10H17N3O4/c1-3-11-10(16)13-5-4-12-9(15)7(13)6-8(14)17-2/h7H,3-6H2,1-2H3,(H,11,16)(H,12,15)/t7-/m1/s1
Definition date:	2020-03-03
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate

U3Y

U3Y
Name:	(4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
Formula:	C23 H24 N10 O5 S
SMILES:	c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc(cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O
InChi:	InChI=1S/C23H24N10O5S/c1-24-19(35)15-10-39-21(26-15)16-7-13(25-20(36)14-8-17(34)32(2)23(38)27-14)9-33(16)22(37)12-5-3-11(4-6-12)18-28-30-31-29-18/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,24,35)(H,25,36)(H,27,38)(H,28,29,30,31)/t13-,14-,16+/m0/s1
Definition date:	2020-04-15
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	(4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide

S2V

S2V
Name:	(1-methylpiperidin-4-yl) 3-fluoranylbenzoate
Formula:	C13 H16 F N O2
SMILES:	CN1CCC(CC1)OC(=O)c2cccc(F)c2
InChi:	InChI=1S/C13H16FNO2/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10/h2-4,9,12H,5-8H2,1H3
Definition date:	2020-03-03
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	(1-methylpiperidin-4-yl) 3-fluoranylbenzoate

S34

S34
Name:	2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide
Formula:	C9 H9 N3 O
SMILES:	O=C(CC#N)NCc1ccncc1
InChi:	InChI=1S/C9H9N3O/c10-4-1-9(13)12-7-8-2-5-11-6-3-8/h2-3,5-6H,1,7H2,(H,12,13)
Definition date:	2020-03-03
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide

Q2M

Q2M
Name:	5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
Formula:	C23 H32 N8 O5 S
SMILES:	c2nc1n(cnc1c(n2)N)C5C(C(O)C(CN(CCC(C(=O)O)N)CC3CN(C3)Cc4cccs4)O5)O
InChi:	InChI=1S/C23H32N8O5S/c24-15(23(34)35)3-4-29(6-13-7-30(8-13)9-14-2-1-5-37-14)10-16-18(32)19(33)22(36-16)31-12-28-17-20(25)26-11-27-21(17)31/h1-2,5,11-13,15-16,18-19,22,32-33H,3-4,6-10,24H2,(H,34,35)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1
Definition date:	2019-09-11
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine

Q2P

Q2P
Name:	5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
Formula:	C25 H33 Cl N8 O5
SMILES:	c2nc1n(cnc1c(N)n2)C5C(C(O)C(CN(CC3CN(C3)Cc4cccc(c4)Cl)CCC(C(O)=O)N)O5)O
InChi:	InChI=1S/C25H33ClN8O5/c26-16-3-1-2-14(6-16)7-33-9-15(10-33)8-32(5-4-17(27)25(37)38)11-18-20(35)21(36)24(39-18)34-13-31-19-22(28)29-12-30-23(19)34/h1-3,6,12-13,15,17-18,20-21,24,35-36H,4-5,7-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1
Definition date:	2019-09-11
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine

Q2V

Q2V
Name:	5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine
Formula:	C33 H42 N8 O5
SMILES:	n6cnc5n(C4OC(CN(CC3CN(CCC(c1ccccc1)c2ccccc2)C3)CCC(C(=O)O)N)C(C4O)O)cnc5c6N
InChi:	InChI=1S/C33H42N8O5/c34-25(33(44)45)12-14-40(18-26-28(42)29(43)32(46-26)41-20-38-27-30(35)36-19-37-31(27)41)17-21-15-39(16-21)13-11-24(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,19-21,24-26,28-29,32,42-43H,11-18,34H2,(H,44,45)(H2,35,36,37)/t25-,26+,28+,29+,32+/m0/s1
Definition date:	2019-09-11
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine

Q34

Q34
Name:	5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
Formula:	C25 H33 Cl N8 O5
SMILES:	O=C(O)C(N)CCN(CC1CN(C1)Cc2ccc(cc2)Cl)CC3C(O)C(O)C(O3)n5c4ncnc(c4nc5)N
InChi:	InChI=1S/C25H33ClN8O5/c26-16-3-1-14(2-4-16)7-33-9-15(10-33)8-32(6-5-17(27)25(37)38)11-18-20(35)21(36)24(39-18)34-13-31-19-22(28)29-12-30-23(19)34/h1-4,12-13,15,17-18,20-21,24,35-36H,5-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1
Definition date:	2019-09-11
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine

U6D

U6D
Name:	(1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
Formula:	C28 H33 F4 N3 O
SMILES:	C5c1c(nc2c1cccc2)C(c4c(cc(OCCN3CC(CF)C3)cc4F)F)N(CC(F)(C)C)C5C
InChi:	InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1
Definition date:	2020-04-27
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	(1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

G6R

G6R
Name:	N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide
Formula:	C34 H42 F2 N4 O6 S2
SMILES:	c7c(CC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(n2)NC3CC3)(=O)=O)O)NC(CC6C5CC4C6COC4OC5)=O)cc(cc7F)F
InChi:	InChI=1S/C34H42F2N4O6S2/c1-18(2)14-40(48(43,44)24-5-6-28-31(12-24)47-34(39-28)37-23-3-4-23)15-30(41)29(9-19-7-21(35)11-22(36)8-19)38-32(42)13-25-20-10-26-27(25)17-46-33(26)45-16-20/h5-8,11-12,18,20,23,25-27,29-30,33,41H,3-4,9-10,13-17H2,1-2H3,(H,37,39)(H,38,42)/t20-,25+,26-,27+,29+,30-,33+/m1/s1
Definition date:	2019-12-31
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide

7ZW

7ZW
Name:	2-[(4~{R})-4-(2-methylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-(trifluoromethyl)phenyl]ethanamide
Formula:	C16 H18 F3 N3 O3
SMILES:	CC(C)C[CH]1NC(=O)N(CC(=O)Nc2ccc(cc2)C(F)(F)F)C1=O
InChi:	InChI=1S/C16H18F3N3O3/c1-9(2)7-12-14(24)22(15(25)21-12)8-13(23)20-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,23)(H,21,25)/t12-/m1/s1
Definition date:	2020-03-12
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	2-[(4~{R})-4-(2-methylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-(trifluoromethyl)phenyl]ethanamide

BUX

BUX
Name:	7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione
Formula:	C13 H6 Cl2 N2 O4
SMILES:	ClC1=CC2=C(C(=O)O1)C(=O)N=C(Nc3cccc(Cl)c3)O2
InChi:	InChI=1S/C13H6Cl2N2O4/c14-6-2-1-3-7(4-6)16-13-17-11(18)10-8(20-13)5-9(15)21-12(10)19/h1-5H,(H,16,17,18)
Definition date:	2019-03-07
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione

J1X

J1X
Name:	3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
Formula:	C18 H12 F3 N7 O
SMILES:	C(=O)(c1cc(C(F)(F)F)cc(c1)n2cccn2)Nc3cccc(c3)c4nnnn4
InChi:	InChI=1S/C18H12F3N7O/c19-18(20,21)13-7-12(9-15(10-13)28-6-2-5-22-28)17(29)23-14-4-1-3-11(8-14)16-24-26-27-25-16/h1-10H,(H,23,29)(H,24,25,26,27)
Definition date:	2019-04-24
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide

FN0

FN0
Name:	(3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
Formula:	C17 H21 F3 O3
SMILES:	CC(C)(C)c1cc(c2OC(=O)[C](O)(c2c1)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3/t16-/m0/s1
Definition date:	2020-06-03
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	(3~{S})-5,7-di~{tert}-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one

M83

M83
Name:	5-(3-cyanophenyl)furan-2-carboxylic acid
Formula:	C12 H7 N O3
SMILES:	OC(=O)c1oc(cc1)c2cccc(c2)C#N
InChi:	InChI=1S/C12H7NO3/c13-7-8-2-1-3-9(6-8)10-4-5-11(16-10)12(14)15/h1-6H,(H,14,15)
Definition date:	2020-06-05
Last modified:	2020-06-26
Release date:	2020-07-01
Identifier:	5-(3-cyanophenyl)furan-2-carboxylic acid

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