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PDB Info pages Status search Chemie search: 39984 results BIRD

E1K

E1K
Name:	6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine
Formula:	C14 H16 Cl N2
SMILES:	C[n+]1c2CCCCc2c(N)c3ccc(Cl)cc13
InChi:	InChI=1S/C14H15ClN2/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)17/h6-8,16H,2-5H2,1H3/p+1
Definition date:	2018-02-09
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine

E1N

E1N
Name:	12-Amino-3-chloro-6,7,10,11-tetrahydro-5,9-dimethyl-7,11-methanocycloocta[b]quinolin-5-ium
Formula:	C19 H22 Cl N2
SMILES:	CCC1=C[CH]2C[CH](C1)c3c(N)c4ccc(Cl)cc4[n+](C)c3C2
InChi:	InChI=1S/C19H21ClN2/c1-3-11-6-12-8-13(7-11)18-17(9-12)22(2)16-10-14(20)4-5-15(16)19(18)21/h4-6,10,12-13,21H,3,7-9H2,1-2H3/p+1/t12-,13+/m0/s1
Definition date:	2018-02-09
Last modified:	2018-03-23
Release date:	2018-03-28

DKP

DKP
Name:	2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C18 H17 Cl N2 O3
SMILES:	c3cccc(C(c1nc2c(c1)nccc2C(=O)O)OCCC)c3Cl
InChi:	InChI=1S/C18H17ClN2O3/c1-2-9-24-17(11-5-3-4-6-13(11)19)15-10-14-16(21-15)12(18(22)23)7-8-20-14/h3-8,10,17,21H,2,9H2,1H3,(H,22,23)/t17-/m1/s1
Definition date:	2017-10-30
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

DKS

DKS
Name:	2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C22 H22 Cl F2 N3 O3
SMILES:	c4ccc(Cl)c(C(c2cc1c(c(C(=O)O)ccn1)n2)OCCN3CCC(F)(CC3)F)c4
InChi:	InChI=1S/C22H22ClF2N3O3/c23-16-4-2-1-3-14(16)20(31-12-11-28-9-6-22(24,25)7-10-28)18-13-17-19(27-18)15(21(29)30)5-8-26-17/h1-5,8,13,20,27H,6-7,9-12H2,(H,29,30)/t20-/m0/s1
Definition date:	2017-10-30
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

DKV

DKV
Name:	2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C22 H21 Cl F2 N2 O3
SMILES:	c2(nc1c(C(=O)O)ccnc1c2)C(c3ccccc3Cl)OCC4CCC(F)(CC4)F
InChi:	InChI=1S/C22H21ClF2N2O3/c23-16-4-2-1-3-14(16)20(30-12-13-5-8-22(24,25)9-6-13)18-11-17-19(27-18)15(21(28)29)7-10-26-17/h1-4,7,10-11,13,20,27H,5-6,8-9,12H2,(H,28,29)/t20-/m0/s1
Definition date:	2017-10-30
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

DLJ

DLJ
Name:	2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C22 H24 Cl N3 O3
SMILES:	C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)CC4CCCN4C
InChi:	InChI=1S/C22H24ClN3O3/c1-26-11-4-5-14(26)9-12-29-21(15-6-2-3-7-17(15)23)19-13-18-20(25-19)16(22(27)28)8-10-24-18/h2-3,6-8,10,13-14,21,25H,4-5,9,11-12H2,1H3,(H,27,28)/t14-,21+/m1/s1
Definition date:	2017-10-31
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

DNV

DNV
Name:	2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C21 H19 Cl N4 O3
SMILES:	C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)Cc4nccn4C
InChi:	InChI=1S/C21H19ClN4O3/c1-26-10-9-24-18(26)7-11-29-20(13-4-2-3-5-15(13)22)17-12-16-19(25-17)14(21(27)28)6-8-23-16/h2-6,8-10,12,20,25H,7,11H2,1H3,(H,27,28)/t20-/m0/s1
Definition date:	2017-10-31
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

DNY

DNY
Name:	2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C23 H26 Cl N3 O3
SMILES:	C(OC(c1c(cccc1)Cl)c3cc2c(c(C(=O)O)ccn2)n3)CCN4CCCCC4
InChi:	InChI=1S/C23H26ClN3O3/c24-18-8-3-2-7-16(18)22(30-14-6-13-27-11-4-1-5-12-27)20-15-19-21(26-20)17(23(28)29)9-10-25-19/h2-3,7-10,15,22,26H,1,4-6,11-14H2,(H,28,29)/t22-/m0/s1
Definition date:	2017-10-31
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

DO1

DO1
Name:	2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C22 H24 Cl N3 O3
SMILES:	c1cc(c(cc1)Cl)C(c3cc2c(c(C(=O)O)ccn2)n3)OCCN4CCCCC4
InChi:	InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)/t21-/m1/s1
Definition date:	2017-10-31
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

DQG

DQG
Name:	2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C22 H24 Cl N3 O3
SMILES:	c4ccc(Cl)c(C(c2cc1c(c(C(=O)O)ccn1)n2)OCCN3CCCCC3)c4
InChi:	InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)/t21-/m0/s1
Definition date:	2017-11-01
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

DQJ

DQJ
Name:	N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
Formula:	C15 H22 N4 O2
SMILES:	C(N2CCC(NC(C1CC1)=O)C2)(c3cc(C(C)C)nn3)=O
InChi:	InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m0/s1
Definition date:	2017-11-01
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide

D6N

D6N
Name:	FeV
Formula:	C Fe7 N S7 V
SMILES:	N[Fe]1S[V]2S[Fe][C]1345[Fe]S[Fe]3S[Fe]S[Fe]4S[Fe]5S2
InChi:	InChI=1S/C.7Fe.HN.7S.V/h
Definition date:	2018-01-02
Last modified:	2018-03-23
Release date:	2018-03-28

AUN

AUN
Name:	(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide
Formula:	C22 H20 Br N5 O2
SMILES:	C[CH](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
InChi:	InChI=1S/C22H20BrN5O2/c1-14(30-18-9-5-16(6-10-18)20-12-28(2)13-25-20)21(29)27-22-24-11-19(26-22)15-3-7-17(23)8-4-15/h3-14H,1-2H3,(H2,24,26,27,29)/t14-/m0/s1
Definition date:	2017-08-23
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide

AUQ

AUQ
Name:	(2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide
Formula:	C16 H16 I N O3
SMILES:	COc1ccc(O[CH](C)C(=O)Nc2ccc(I)cc2)cc1
InChi:	InChI=1S/C16H16INO3/c1-11(21-15-9-7-14(20-2)8-10-15)16(19)18-13-5-3-12(17)4-6-13/h3-11H,1-2H3,(H,18,19)/t11-/m0/s1
Definition date:	2017-08-23
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	(2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide

YUI

YUI
Name:	1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
Formula:	C26 H25 Cl N4 O3
SMILES:	CC1=CN(C2CCN(CC2)Cc3cc(Oc4cccc(Cl)c4)c5ccccc5n3)C(=O)NC1=O
InChi:	InChI=1S/C26H25ClN4O3/c1-17-15-31(26(33)29-25(17)32)20-9-11-30(12-10-20)16-19-14-24(22-7-2-3-8-23(22)28-19)34-21-6-4-5-18(27)13-21/h2-8,13-15,20H,9-12,16H2,1H3,(H,29,32,33)
Definition date:	2017-04-24
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione

Z1B

Z1B
Name:	N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
Formula:	C39 H49 F2 N5 O9 S
SMILES:	C4(Oc3c1c(cc(cc1)OC)nc(c2ccccc2)c3)CN(C(C4)C(=O)NC(C(NS(C5CC5)(=O)=O)=O)CC(F)F)C(C(NC(=O)OC(C)(C)C)C(C)(C)C)=O
InChi:	InChI=1S/C39H49F2N5O9S/c1-38(2,3)33(44-37(50)55-39(4,5)6)36(49)46-21-24(18-30(46)35(48)43-29(20-32(40)41)34(47)45-56(51,52)25-14-15-25)54-31-19-27(22-11-9-8-10-12-22)42-28-17-23(53-7)13-16-26(28)31/h8-13,16-17,19,24-25,29-30,32-33H,14-15,18,20-21H2,1-7H3,(H,43,48)(H,44,50)(H,45,47)/t24-,29+,30+,33-/m1/s1
Definition date:	2017-11-29
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide

Z1E

Z1E
Name:	N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide
Formula:	C34 H44 Cl F2 N5 O9 S
SMILES:	C1(C(C1)C(F)F)(NC(C2N(C(C(NC(OC(C)(C)C)=O)C(C)(C)C)=O)CC(C2)Oc4c3cc(ccc3c(cn4)OC)Cl)=O)C(NS(C5CC5)(=O)=O)=O
InChi:	InChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22+,23+,25-,34-/m1/s1
Definition date:	2017-11-29
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide

G63

G63
Name:	mannose-alpha-1,3-2-aminodeoxymannojirimycin
Formula:	C6 H14 N2 O3
SMILES:	N[CH]1CN[CH](CO)[CH](O)[CH]1O
InChi:	InChI=1S/C6H14N2O3/c7-3-1-8-4(2-9)6(11)5(3)10/h3-6,8-11H,1-2,7H2/t3-,4-,5-,6-/m1/s1
Definition date:	2017-12-15
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(2~{R},3~{R},4~{R},5~{R})-5-azanyl-2-(hydroxymethyl)piperidine-3,4-diol

C4V

C4V
Name:	(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
Formula:	C26 H35 N3 O3
SMILES:	CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O)C3C(C(=O)O)C3)C
InChi:	InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1
Definition date:	2017-09-13
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid

C51

C51
Name:	(2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide
Formula:	C25 H25 N3 O
SMILES:	c1(ccc(C#N)cc1)NC(C(C4CCC(c2ccnc3c2cccc3)CC4)C)=O
InChi:	InChI=1S/C25H25N3O/c1-17(25(29)28-21-12-6-18(16-26)7-13-21)19-8-10-20(11-9-19)22-14-15-27-24-5-3-2-4-23(22)24/h2-7,12-15,17,19-20H,8-11H2,1H3,(H,28,29)/t17-,19-,20+/m1/s1
Definition date:	2017-09-13
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide

F7D

F7D
Name:	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C19 H15 F2 N5 O2
SMILES:	c12N(CC#C)C(=O)C(C)N(CC#C)c1nc(nc2)Nc3cc(F)c(O)c(c3)F
InChi:	InChI=1S/C19H15F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h1-2,8-11,27H,6-7H2,3H3,(H,22,23,24)/t11-/m1/s1
Definition date:	2018-03-08
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

EJP

EJP
Name:	(3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
Formula:	C24 H20 Cl N5 O3
SMILES:	N#Cc2ccc1N(C(C(COc1c2)N3C(c5c(CC3)c(n(Cc4ccccc4)n5)Cl)=O)=O)C
InChi:	InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1
Definition date:	2018-01-14
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile

EJY

EJY
Name:	2-benzyl-5-nitro-1H-benzimidazole
Formula:	C14 H11 N3 O2
SMILES:	c1(cc2c(cc1)nc(n2)Cc3ccccc3)[N+](=O)[O-]
InChi:	InChI=1S/C14H11N3O2/c18-17(19)11-6-7-12-13(9-11)16-14(15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)
Definition date:	2018-01-16
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	2-benzyl-5-nitro-1H-benzimidazole

EKG

EKG
Name:	(2R)-2,3-dihydroxypropyl hexadecanoate
Formula:	C19 H38 O4
SMILES:	CCCCCCCCCCCCCCCC(=O)OCC(CO)O
InChi:	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1
Definition date:	2018-01-17
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(2R)-2,3-dihydroxypropyl hexadecanoate

BNY

BNY
Name:	2-[(2-methyl-3-nitrophenyl)amino]benzoic acid
Formula:	C14 H12 N2 O4
SMILES:	O=C(c2ccccc2Nc1c(c(N(=O)=O)ccc1)C)O
InChi:	InChI=1S/C14H12N2O4/c1-9-11(7-4-8-13(9)16(19)20)15-12-6-3-2-5-10(12)14(17)18/h2-8,15H,1H3,(H,17,18)
Definition date:	2017-08-17
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	2-[(2-methyl-3-nitrophenyl)amino]benzoic acid

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