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PDB Info pages Status search Chemie search: 44101 results BIRD

JRD

JRD
Name:	N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
Formula:	C17 H17 N3 O2 S
SMILES:	O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC
InChi:	InChI=1S/C17H17N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3
Definition date:	2018-09-18
Last modified:	2024-09-27
Release date:	2019-02-20
Identifier:	N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

85L

85L
Name:	[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold
Formula:	C3 H6 Au2 Cl2 N O2 S
SMILES:	N[CH](C[S-]([Au]Cl)[Au]Cl)C(O)=O
InChi:	InChI=1S/C3H7NO2S.2Au.2ClH/c4-2(1-7)3(5)6
Definition date:	2021-10-01
Last modified:	2024-09-27
Release date:	2023-04-19
Identifier:	[[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold

85P

85P
Name:	2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
Formula:	C16 H9 Cl F N O5 S
SMILES:	c1(ccc3c(c1)c(C(O)=O)cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O
InChi:	InChI=1S/C16H9ClFNO5S/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(24-25(18,22)23)5-6-14(12)19-15/h1-8H,(H,20,21)
Definition date:	2017-01-05
Last modified:	2024-09-27
Release date:	2018-01-17
Identifier:	2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid

85Q

85Q
Name:	(2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide
Formula:	C19 H18 Cl2 N2 O2
SMILES:	ClCC(=O)N1C[CH](C[CH]1C(=O)Nc2cccc(Cl)c2)c3ccccc3
InChi:	InChI=1S/C19H18Cl2N2O2/c20-11-18(24)23-12-14(13-5-2-1-3-6-13)9-17(23)19(25)22-16-8-4-7-15(21)10-16/h1-8,10,14,17H,9,11-12H2,(H,22,25)/t14-,17+/m0/s1
Definition date:	2021-10-04
Last modified:	2024-09-27
Release date:	2022-10-05
Identifier:	(2~{R},4~{R})-1-(2-chloranylethanoyl)-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide

707

707
Name:	N-(3-bromo-4-methoxybenzoyl)-beta-alanine
Formula:	C11 H12 Br N O4
SMILES:	O=C(O)CCNC(c1cc(c(OC)cc1)Br)=O
InChi:	InChI=1S/C11H12BrNO4/c1-17-9-3-2-7(6-8(9)12)11(16)13-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,15)
Definition date:	2015-09-11
Last modified:	2024-09-27
Release date:	2016-02-24
Identifier:	N-(3-bromo-4-methoxybenzoyl)-beta-alanine

JRM

JRM
Name:	methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
Formula:	C15 H16 N2 O3 S
SMILES:	n1c(N(CC(=O)OC)C(CC)=O)scc1c2ccccc2
InChi:	InChI=1S/C15H16N2O3S/c1-3-13(18)17(9-14(19)20-2)15-16-12(10-21-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
Definition date:	2018-09-18
Last modified:	2024-09-27
Release date:	2019-02-20
Identifier:	methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate

70I

70I
Name:	1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one
Formula:	C29 H28 Cl2 F N11 O2
SMILES:	FC1CN(CCCC(=O)N2CCN(CC2)c3ncc4ncnc(Nc5cc(Cl)c(Oc6ccn7ncnc7c6)c(Cl)c5)c4n3)C1
InChi:	InChI=1S/C29H28Cl2FN11O2/c30-21-10-19(11-22(31)27(21)45-20-3-5-43-24(12-20)35-17-37-43)38-28-26-23(34-16-36-28)13-33-29(39-26)42-8-6-41(7-9-42)25(44)2-1-4-40-14-18(32)15-40/h3,5,10-13,16-18H,1-2,4,6-9,14-15H2,(H,34,36,38)
Definition date:	2021-08-03
Last modified:	2024-09-27
Release date:	2022-07-27
Identifier:	1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one

L0S

L0S
Name:	methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate
Formula:	C8 H19 N2 O2 P
SMILES:	COP(/N=C(/N(CC)CC)C)(=O)C
InChi:	InChI=1S/C8H19N2O2P/c1-6-10(7-2)8(3)9-13(5,11)12-4/h6-7H2,1-5H3/b9-8+/t13-/m1/s1
Synonyms:	A-232
Definition date:	2019-01-30
Last modified:	2024-09-27
Release date:	2020-07-01
Identifier:	methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate

JRY

JRY
Name:	hexylcarbamic acid
Formula:	C7 H15 N O2
SMILES:	C(=O)(NCCCCCC)O
InChi:	InChI=1S/C7H15NO2/c1-2-3-4-5-6-8-7(9)10/h8H,2-6H2,1H3,(H,9,10)
Definition date:	2018-09-19
Last modified:	2024-09-27
Release date:	2019-01-23
Identifier:	hexylcarbamic acid

JS0

JS0
Name:	[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol
Formula:	C20 H25 N3 O2
SMILES:	OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
InChi:	InChI=1S/C20H25N3O2/c1-2-9-22-11-13-23(14-12-22)10-4-15-25-19-6-3-5-17-7-8-18(16-24)21-20(17)19/h1,3,5-8,24H,4,9-16H2
Synonyms:	8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde
Definition date:	2022-05-09
Last modified:	2024-09-27
Release date:	2023-02-01
Identifier:	[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol

716

716
Name:	2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE
Formula:	C22 H27 Cl N6 O4 S
SMILES:	O=C(c1nccs1)C(NC(=O)C(NC(=O)C(=O)c2cccc(Cl)c2)C(C)C)CCCNC(=[N@H])N
InChi:	InChI=1S/C22H27ClN6O4S/c1-12(2)16(29-20(33)17(30)13-5-3-6-14(23)11-13)19(32)28-15(7-4-8-27-22(24)25)18(31)21-26-9-10-34-21/h3,5-6,9-12,15-16H,4,7-8H2,1-2H3,(H,28,32)(H,29,33)(H4,24,25,27)/t15-,16-/m0/s1
Definition date:	2005-05-18
Last modified:	2024-09-27
Identifier:	N-[(1S)-1-{[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-2-(3-chlorophenyl)-2-oxoacetamide

L1M

L1M
Name:	ethyl (R)-N-[(1E)-1-(diethylamino)ethylidene]phosphonamidate
Formula:	C8 H19 N2 O2 P
SMILES:	C(C)N(/C(C)=N/P(OCC)=O)CC
InChi:	InChI=1S/C8H19N2O2P/c1-5-10(6-2)8(4)9-13(11)12-7-3/h13H,5-7H2,1-4H3/b9-8+
Definition date:	2019-01-31
Last modified:	2024-09-27
Release date:	2020-07-01
Identifier:	ethyl (R)-N-[(1E)-1-(diethylamino)ethylidene]phosphonamidate

JSO

JSO
Name:	2-azanyl-6-methyl-3~{H}-pteridin-4-one
Formula:	C7 H7 N5 O
SMILES:	Cc1cnc2N=C(N)NC(=O)c2n1
InChi:	InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)
Definition date:	2022-05-09
Last modified:	2024-09-27
Release date:	2023-06-28
Identifier:	2-azanyl-6-methyl-3~{H}-pteridin-4-one

71D

71D
Name:	(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanami de
Formula:	C22 H25 Cl N6 O2
SMILES:	c3nc(c1c(n(CCOC)c(c1c2ccc(Cl)cc2)CC(C#N)C(NC(C)C)=O)n3)N
InChi:	InChI=1S/C22H25ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,12-13,15H,8-10H2,1-3H3,(H,28,30)(H2,25,26,27)/t15-/m1/s1
Synonyms:	Rao-IV-151, bound form
Definition date:	2016-08-10
Last modified:	2024-09-27
Release date:	2017-08-16
Identifier:	(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide

71F

71F
Name:	2-methoxybenzoic acid
Formula:	C8 H8 O3
SMILES:	COc1c(C(O)=O)cccc1
InChi:	InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
Definition date:	2016-08-10
Last modified:	2024-09-27
Release date:	2017-02-15
Identifier:	2-methoxybenzoic acid

JT0

JT0
Name:	2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
Formula:	C16 H19 Cl N2 O3 S
SMILES:	C(=O)(CCl)N(CCCOC)c2scc(c1ccc(cc1)OC)n2
InChi:	InChI=1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3
Definition date:	2019-07-10
Last modified:	2024-09-27
Release date:	2020-01-08
Identifier:	2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide

JT2

JT2
Name:	4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide
Formula:	C13 H18 N4 S2
SMILES:	C[CH](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N
InChi:	InChI=1S/C13H18N4S2/c1-7(5-14)17-10-2-8(6-18)3-11-9(10)4-12(19-11)13(15)16/h2-4,7,17-18H,5-6,14H2,1H3,(H3,15,16)/t7-/m0/s1
Definition date:	2019-03-26
Last modified:	2024-09-27
Release date:	2020-06-17
Identifier:	4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide

JT7

JT7
Name:	N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
Formula:	C19 H30 B Cl N2 O5
SMILES:	Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1
InChi:	InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
Definition date:	2017-11-01
Last modified:	2024-09-27
Release date:	2019-06-26
Identifier:	N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide

L2F

L2F
Name:	N-(1-naphthylsulfonyl)-(L)-isoleucyl-(L)-tryptophanol
Formula:	C27 H31 N3 O4 S
SMILES:	CC[CH](C)[CH](N[S](=O)(=O)c1cccc2ccccc12)C(=O)N[CH](CO)Cc3c[nH]c4ccccc34
InChi:	InChI=1S/C27H31N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-10-19-9-4-5-12-23(19)25)27(32)29-21(17-31)15-20-16-28-24-13-7-6-11-22(20)24/h4-14,16,18,21,26,28,30-31H,3,15,17H2,1-2H3,(H,29,32)/t18-,21-,26-/m0/s1
Synonyms:	(2~{S},3~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
Definition date:	2022-06-14
Last modified:	2024-09-27
Release date:	2023-07-05
Identifier:	(2~{S},3~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide

L2O

L2O
Name:	(2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid
Formula:	C7 H15 N O3
SMILES:	O=C(O)C(O)C(N)CC(C)C
InChi:	InChI=1S/C7H15NO3/c1-4(2)3-5(8)6(9)7(10)11/h4-6,9H,3,8H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
Definition date:	2010-10-09
Last modified:	2024-09-27
Identifier:	(2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid

L2P

L2P
Name:	2,3-DI-PHYTANYL-GLYCEROL
Formula:	C43 H88 O3
SMILES:	OCC(OCCC(CCCC(CCCC(C)CCCC(C)C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChi:	InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1
Synonyms:	1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCEROL
Definition date:	1999-09-22
Last modified:	2024-09-27
Identifier:	(2R)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol

72F

72F
Name:	N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
Formula:	C31 H27 F3 N6 O3
SMILES:	c4(C#Cc1c(ccc(c1)NC(=O)c2cccc(c2)C(F)(F)F)C)c3cncnc3n(CCOC)c4CC(C#N)C(=O)NC
InChi:	InChI=1S/C31H27F3N6O3/c1-19-7-9-24(39-30(42)21-5-4-6-23(13-21)31(32,33)34)14-20(19)8-10-25-26-17-37-18-38-28(26)40(11-12-43-3)27(25)15-22(16-35)29(41)36-2/h4-7,9,13-14,17-18,22H,11-12,15H2,1-3H3,(H,36,41)(H,39,42)/t22-/m0/s1
Synonyms:	N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor, bound form
Definition date:	2016-08-15
Last modified:	2024-09-27
Release date:	2017-08-16
Identifier:	N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

L2Y

L2Y
Name:	(S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride
Formula:	C7 H16 F N2 O P
SMILES:	CCN(CC)C(C)=NP(C)(=O)F
InChi:	InChI=1S/C7H16FN2OP/c1-5-10(6-2)7(3)9-12(4,8)11/h5-6H2,1-4H3/b9-7+/t12-/m0/s1
Synonyms:	A-230 (Nerve agent)
Definition date:	2019-02-01
Last modified:	2024-09-27
Release date:	2020-07-01
Identifier:	(S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride

72R

72R
Name:	5-fluoranyl-1~{H}-indole-2,3-dione
Formula:	C8 H4 F N O2
SMILES:	Fc1ccc2NC(=O)C(=O)c2c1
InChi:	InChI=1S/C8H4FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
Definition date:	2016-08-18
Last modified:	2024-09-27
Release date:	2018-08-29
Identifier:	5-fluoranyl-1~{H}-indole-2,3-dione

72S

72S
Name:	7-methyl-1~{H}-indole-2,3-dione
Formula:	C9 H7 N O2
SMILES:	Cc1cccc2C(=O)C(=O)Nc12
InChi:	InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
Definition date:	2016-08-18
Last modified:	2024-09-27
Release date:	2018-08-29
Identifier:	7-methyl-1~{H}-indole-2,3-dione

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