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PDB Info pages Status search Chemie search: 5225 results BIRD

EGK

EGK
Name:	(3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile
Formula:	C16 H18 F3 N3
SMILES:	FC(F)(F)c1ccccc1NC1CCCC2CN(CC21)C#N
InChi:	InChI=1S/C16H18F3N3/c17-16(18,19)13-5-1-2-6-15(13)21-14-7-3-4-11-8-22(10-20)9-12(11)14/h1-2,5-6,11-12,14,21H,3-4,7-9H2/t11-,12+,14-/m1/s1
Definition date:	2021-12-06
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	(3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile

D1E

D1E
Name:	(4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol
Formula:	C26 H28 F2 N4 O2
SMILES:	Fc1cncc(OC)c1c1cccc(c1)C1(CC)c2c[NH]nc2NC=2C(F)C(C)(C)CC(O)C=21
InChi:	InChI=1S/C26H28F2N4O2/c1-5-26(15-8-6-7-14(9-15)20-17(27)12-29-13-19(20)34-4)16-11-30-32-24(16)31-22-21(26)18(33)10-25(2,3)23(22)28/h6-9,11-13,18,23,33H,5,10H2,1-4H3,(H2,30,31,32)/t18-,23+,26+/m1/s1
Definition date:	2021-11-24
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	(4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol

E8Y

E8Y
Name:	4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile
Formula:	C16 H12 F3 N3
SMILES:	FC(F)(F)c1cc(ccc1)Nc1cccc2CN(Cc21)C#N
InChi:	InChI=1S/C16H12F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h1-7,21H,8-9H2
Definition date:	2021-12-06
Last modified:	2023-06-09
Release date:	2023-06-14
Identifier:	4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile

XV0

XV0
Name:	2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide
Formula:	C23 H16 N6 O
SMILES:	N#Cc1ccc(cc1)Nc1nc(ccn1)C(=O)Nc1cnccc1c1ccccc1
InChi:	InChI=1S/C23H16N6O/c24-14-16-6-8-18(9-7-16)27-23-26-13-11-20(29-23)22(30)28-21-15-25-12-10-19(21)17-4-2-1-3-5-17/h1-13,15H,(H,28,30)(H,26,27,29)
Definition date:	2022-12-13
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide

06L

06L
Name:	Betulinic acid
Formula:	C30 H48 O3
SMILES:	CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O
InChi:	InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
Definition date:	2022-09-28
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

RBR

RBR
Name:	rocuronium
Formula:	C32 H53 N2 O4
SMILES:	C=CC[N+]1(CCCC1)C1CC2C3CCC4CC(O)C(CC4(C)C3CCC2(C)C1OC(C)=O)N1CCOCC1
InChi:	InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
Definition date:	2022-10-17
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	17alpha-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16alpha-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]-5beta,8alpha,14beta-androstane

I3R

I3R
Name:	2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
Formula:	C19 H15 Cl N4 O
SMILES:	O=C(CCl)N1N=C(CC1c1cccc2nccnc21)c1ccccc1
InChi:	InChI=1S/C19H15ClN4O/c20-12-18(25)24-17(11-16(23-24)13-5-2-1-3-6-13)14-7-4-8-15-19(14)22-10-9-21-15/h1-10,17H,11-12H2/t17-/m1/s1
Definition date:	2023-05-03
Last modified:	2023-06-02
Release date:	2023-06-07
Identifier:	2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

R7W

R7W
Name:	(5~{Z})-5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
Formula:	C13 H8 N2 O2 S
SMILES:	O=C1NC(=O)C(S1)=Cc2ccc3ncccc3c2
InChi:	InChI=1S/C13H8N2O2S/c16-12-11(18-13(17)15-12)7-8-3-4-10-9(6-8)2-1-5-14-10/h1-7H,(H,15,16,17)/b11-7-
Definition date:	2020-09-17
Last modified:	2023-05-26
Release date:	2023-05-31
Identifier:	(5~{Z})-5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione

H4I

H4I
Name:	2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
Formula:	C23 H19 F5 N2 O4 S2
SMILES:	Fc1ccc(c(F)c1)[S](=O)(=O)Nc2ccc3CCCN(c3c2)[S](=O)(=O)Cc4ccc(cc4)C(F)(F)F
InChi:	InChI=1S/C23H19F5N2O4S2/c24-18-8-10-22(20(25)12-18)36(33,34)29-19-9-5-16-2-1-11-30(21(16)13-19)35(31,32)14-15-3-6-17(7-4-15)23(26,27)28/h3-10,12-13,29H,1-2,11,14H2
Definition date:	2022-05-20
Last modified:	2023-05-26
Release date:	2023-05-31
Identifier:	2,4-bis(fluoranyl)-~{N}-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-2~{H}-quinolin-7-yl]benzenesulfonamide

SA1

SA1
Name:	(3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE
Formula:	C15 H21 N O4
SMILES:	O=C1NC(C=O)(C2(OCCC12)C)C(O)C3C=CCCC3
InChi:	InChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1
Synonyms:	Salinosporamide A, bound form
Definition date:	2005-12-29
Last modified:	2023-05-22
Identifier:	(3aR,6R,6aS)-6-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxohexahydro-2H-furo[2,3-c]pyrrole-6-carbaldehyde

VF8

VF8
Name:	(3R,6R,7S,8E,11S,12R,22S)-6'-chloro-7-methoxy-11,12-dimethyl-13,13-dioxo-spiro[20-oxa-13-gamma6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,1'-tetralin]-15-one
Formula:	C33 H41 Cl N2 O5 S
SMILES:	CO[CH]1C=CC[CH](C)[CH](C)[S](=O)(=O)NC(=O)c2ccc3OC[C]4(CCCc5cc(Cl)ccc45)C[N](C[CH]6CC[CH]16)c3c2
InChi:	InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1
Definition date:	2021-05-13
Last modified:	2023-05-19
Release date:	2023-05-24

VUF

VUF
Name:	1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone
Formula:	C28 H35 Cl N6 O
SMILES:	CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCCC4)c5ccc(Cl)cc5
InChi:	InChI=1S/C28H35ClN6O/c1-20(36)34-15-17-35(18-16-34)23-9-10-24-25(19-23)32-27(33-26(24)31-14-13-30)28(11-3-2-4-12-28)21-5-7-22(29)8-6-21/h5-10,19H,2-4,11-18,30H2,1H3,(H,31,32,33)
Definition date:	2023-04-05
Last modified:	2023-05-19
Release date:	2023-05-24
Identifier:	1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone

TU5

TU5
Name:	3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
Formula:	C11 H10 F3 N3
SMILES:	Cc1cn(cn1)c2cc(N)cc(c2)C(F)(F)F
InChi:	InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3
Definition date:	2023-01-12
Last modified:	2023-05-19
Release date:	2023-05-24
Identifier:	3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline

TUU

TUU
Name:	4-(1,4-diazepan-1-ylsulfonyl)isoquinoline
Formula:	C14 H17 N3 O2 S
SMILES:	O=[S](=O)(N1CCCNCC1)c2cncc3ccccc23
InChi:	InChI=1S/C14H17N3O2S/c18-20(19,17-8-3-6-15-7-9-17)14-11-16-10-12-4-1-2-5-13(12)14/h1-2,4-5,10-11,15H,3,6-9H2
Definition date:	2023-01-12
Last modified:	2023-05-19
Release date:	2023-05-24
Identifier:	4-(1,4-diazepan-1-ylsulfonyl)isoquinoline

VY3

VY3
Name:	~{N}-[2-[2-[2-[2-[2-[2-[3-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide
Formula:	C42 H62 Cl N7 O8
SMILES:	CC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCC4)c5ccc(Cl)cc5
InChi:	InChI=1S/C42H62ClN7O8/c1-33(51)45-15-21-54-23-25-56-27-29-58-31-30-57-28-26-55-24-22-53-20-10-39(52)50-18-16-49(17-19-50)36-8-9-37-38(32-36)47-41(48-40(37)46-14-13-44)42(11-2-3-12-42)34-4-6-35(43)7-5-34/h4-9,32H,2-3,10-31,44H2,1H3,(H,45,51)(H,46,47,48)
Definition date:	2023-04-12
Last modified:	2023-05-19
Release date:	2023-05-24
Identifier:	~{N}-[2-[2-[2-[2-[2-[2-[3-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide

TVO

TVO
Name:	(3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol
Formula:	C13 H18 N2 O
SMILES:	O[CH]1CNC[CH]1N2CCc3ccccc3C2
InChi:	InChI=1S/C13H18N2O/c16-13-8-14-7-12(13)15-6-5-10-3-1-2-4-11(10)9-15/h1-4,12-14,16H,5-9H2/t12-,13-/m1/s1
Definition date:	2023-01-12
Last modified:	2023-05-19
Release date:	2023-05-24
Identifier:	(3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol

I2R

I2R
Name:	(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid
Formula:	C18 H12 N2 O2
SMILES:	OC(=O)C(=Cc1cn(c2ccccc2)c3ccccc13)C#N
InChi:	InChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)/b13-10+
Synonyms:	UK-5099
Definition date:	2022-06-02
Last modified:	2023-05-19
Release date:	2023-05-24
Identifier:	(~{E})-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid

TWI

TWI
Name:	(2~{S})-10-[(3-chloranyl-2-fluoranyl-pyridin-4-yl)amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one
Formula:	C21 H18 Cl F3 N4 O2
SMILES:	CN1C(=O)C2=C(N[CH](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(F)c5Cl)ccc14
InChi:	InChI=1S/C21H18ClF3N4O2/c1-29-14-5-4-11(27-13-6-7-26-19(23)15(13)22)8-12(14)16-17(20(29)30)31-9-21(24,25)18(28-16)10-2-3-10/h4-8,10,18,28H,2-3,9H2,1H3,(H,26,27)/t18-/m0/s1
Definition date:	2023-01-13
Last modified:	2023-05-15
Release date:	2023-04-26
Identifier:	(2~{S})-10-[(3-chloranyl-2-fluoranyl-pyridin-4-yl)amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one

R53

R53
Name:	2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid
Formula:	C18 H16 Cl2 N4 O4 S
SMILES:	Cc1[nH]c(C(=O)Nc2sc3cc(cc(N4CCOCC4)c3n2)C(O)=O)c(Cl)c1Cl
InChi:	InChI=1S/C18H16Cl2N4O4S/c1-8-12(19)13(20)15(21-8)16(25)23-18-22-14-10(24-2-4-28-5-3-24)6-9(17(26)27)7-11(14)29-18/h6-7,21H,2-5H2,1H3,(H,26,27)(H,22,23,25)
Definition date:	2022-11-23
Last modified:	2023-05-15
Release date:	2023-03-29
Identifier:	2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid

7QF

7QF
Name:	2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile
Formula:	C17 H17 N3 O
SMILES:	Nc1ccc(cc1C#N)c2cccc(c2)[CH]3CNCCO3
InChi:	InChI=1S/C17H17N3O/c18-10-15-9-13(4-5-16(15)19)12-2-1-3-14(8-12)17-11-20-6-7-21-17/h1-5,8-9,17,20H,6-7,11,19H2/t17-/m0/s1
Definition date:	2021-08-19
Last modified:	2023-05-15
Release date:	2022-09-21
Identifier:	2-azanyl-5-[3-[(2~{R})-morpholin-2-yl]phenyl]benzenecarbonitrile

7QI

7QI
Name:	2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile
Formula:	C17 H17 N3 O
SMILES:	Nc1ccc(cc1C#N)c2cccc(c2)[CH]3COCCN3
InChi:	InChI=1S/C17H17N3O/c18-10-15-9-13(4-5-16(15)19)12-2-1-3-14(8-12)17-11-21-7-6-20-17/h1-5,8-9,17,20H,6-7,11,19H2/t17-/m0/s1
Definition date:	2021-08-19
Last modified:	2023-05-15
Release date:	2022-09-21
Identifier:	2-azanyl-5-[3-[(3~{R})-morpholin-3-yl]phenyl]benzenecarbonitrile

ZY8

ZY8
Name:	(4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,9,14b-hexahydro-8aH-4,8-methanobis[1]benzofuro[3,2-e:2',3'-g]isoquinoline-1,8a-diol
Formula:	C26 H25 N O4
SMILES:	OC12Cc3c(oc4ccccc43)C3Oc4c(O)ccc5CC1N(CC1CC1)CCC32c54
InChi:	InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
Definition date:	2023-04-17
Last modified:	2023-05-12
Release date:	2023-05-17
Identifier:	(4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,9,14b-hexahydro-8aH-4,8-methanobis[1]benzofuro[3,2-e:2',3'-g]isoquinoline-1,8a-diol

E7K

E7K
Name:	7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
Formula:	C27 H26 N6 S
SMILES:	Cc1cn(c(C)n1)c1cc2CN(CCc2cc1)c1ncc(Cc2ccc(cc2)n2cccn2)s1
InChi:	InChI=1S/C27H26N6S/c1-19-17-32(20(2)30-19)25-9-6-22-10-13-31(18-23(22)15-25)27-28-16-26(34-27)14-21-4-7-24(8-5-21)33-12-3-11-29-33/h3-9,11-12,15-17H,10,13-14,18H2,1-2H3
Definition date:	2021-12-03
Last modified:	2023-05-12
Release date:	2023-05-17
Identifier:	7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline

GWC

GWC
Name:	2-chloranyl-5-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine
Formula:	C16 H13 Cl F N3 O
SMILES:	COc1ccc(cc1)N(C)c2nc(Cl)nc3cccc(F)c23
InChi:	InChI=1S/C16H13ClFN3O/c1-21(10-6-8-11(22-2)9-7-10)15-14-12(18)4-3-5-13(14)19-16(17)20-15/h3-9H,1-2H3
Definition date:	2022-05-18
Last modified:	2023-05-12
Release date:	2023-05-17
Identifier:	2-chloranyl-5-fluoranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-quinazolin-4-amine

GXI

GXI
Name:	2-chloranyl-7-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine
Formula:	C16 H13 Cl F N3 O
SMILES:	COc1ccc(cc1)N(C)c2nc(Cl)nc3cc(F)ccc23
InChi:	InChI=1S/C16H13ClFN3O/c1-21(11-4-6-12(22-2)7-5-11)15-13-8-3-10(18)9-14(13)19-16(17)20-15/h3-9H,1-2H3
Definition date:	2022-05-18
Last modified:	2023-05-12
Release date:	2023-05-17
Identifier:	2-chloranyl-7-fluoranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-quinazolin-4-amine

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